Increased functional unit flexibility and solvent accessibility favours oxygen capture in molluscan hemocyanin.

ABSTRACT: Hemocyanins are a class of copper-based oxygen transport proteins, widely studied for their unique oxygen-binding processes and their role in the molluscan immune response. In this study, we utilised computational simulations to investigate the first functional unit (FU-a) of Crepidula fornicata (slipper limpet) hemocyanin, a member of the keyhole limpet hemocyanin family. Using quantum mechanics/molecular mechanics (QM/MM) methods, we designed oxygenated and deoxygenated models of FU-a and conducted molecular dynamics simulations to explore their functional dynamics and oxygen accessibility. We specifically focused on understanding the global and localised dynamics between the two conformational states. By employing principal component analysis (PCA) and modevector analysis, we dif

SUBMITTER: Davies JG 

PROVIDER: S-EPMC12169132 | biostudies-literature | 2025 Jun

REPOSITORIES: biostudies-literature